12 results match your criteria Advances In Quantum Chemistry[Journal]

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Elucidating Inner Workings of Naturally Sourced Organic Optoelectronic Materials with Ultrafast Spectroscopy.

Chemistry 2021 Dec 13;27(71):17736-17750. Epub 2021 Oct 13.

Department of Chemistry, Oregon State University, 153 Gilbert Hall, Corvallis, OR, 97331-4003, USA.

Recent advances in sustainable optoelectronics including photovoltaics, light-emitting diodes, transistors, and semiconductors have been enabled by π-conjugated organic molecules. A fundamental understanding of light-matter interactions involving these materials can be realized by time-resolved electronic and vibrational spectroscopies. In this Minireview, the photoinduced mechanisms including charge/energy transfer, electronic (de)localization, and excited-state proton transfer are correlated with functional properties encompassing optical absorption, fluorescence quantum yield, conductivity, and photostability. Read More

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December 2021

Harnessing Brightness in Naphthalene Diimides.

Chemistry 2019 May 18;25(29):7044-7057. Epub 2019 Mar 18.

Department of Chemistry and Biotechnology, Faculty of Science, Engineering & Technology, Swinburne University of Technology, Victoria, 3122, Australia.

The development of brightly emissive compounds is of great research and commercial interest, with established and emerging applications across chemistry, biology, physics, medicine and engineering. Among the many types of molecules available, naphthalene diimides have been widely used for both fundamental photophysical studies and in practical applications that utilise fluorescence as an information readout. The monomeric naphthalene diimide is weakly fluorescent, however through various methods of core-derivatisation, it can be developed to be highly fluorescent and further functionalised to add utility. Read More

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Current Advances in Semiconductor Nanomaterial-Based Photoelectrochemical Biosensing.

Chemistry 2018 Sep 4;24(53):14010-14027. Epub 2018 Jul 4.

School of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou, 225009, Jiangsu, P.R. China.

Photoelectrochemical (PEC) analysis is a new detection technique developed in recent years, which has the advantages of high sensitivity, low background signal and desirable selectivity, obtaining the great progress in sensing applications. Semiconductor nanomaterials with excellent photoelectric activity have played a vital role in the construction of PEC sensing platform. Thus, this Review introduces the recent advances of semiconductor nanomaterials-based PEC analysis, and describes the typical PEC sensing strategies. Read More

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September 2018

Photocatalysis with Quantum Dots and Visible Light for Effective Organic Synthesis.

Chemistry 2018 Aug 24;24(45):11530-11534. Epub 2018 May 24.

Key Laboratory of Photochemical Conversion and Optoelectronic Materials, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing, 100190, P.R. China.

Colloidal semiconductor quantum dots (QDs) have recently attracted widespread interest for diverse applications. Owing to their quantum confinement effects, rich surface binding properties, high surface-to-volume ratios, broad and intense absorption spectra in the visible region, and low cost as well, QDs offer new and versatile ways to serve as photocatalysts for organic synthesis. Most recently, the use of QDs photocatalysts is springing up in organic synthesis. Read More

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Toward High-Performance Vacuum-Deposited OLEDs: Sublimable Cationic Iridium(III) Complexes with Yellow and Orange Electroluminescence.

Chemistry 2018 Apr 8;24(21):5574-5583. Epub 2018 Mar 8.

Key Lab of Organic Optoelectronics & Molecular Engineering of Ministry of Education, Department of Chemistry, Tsinghua University, Beijing, 100084, P. R. China.

Great advances in the development of efficient luminescent materials are the driving force behind organic light-emitting diodes (OLEDs). Sublimable ionic transition-metal complexes (iTMCs) have emerged as a large family of new emissive dopants applied for vacuum-deposited OLEDs, while the achievement of excellent performance remains arduous. A series of novel sublimable cationic iridium(III) complexes have been designed and synthesized, containing an imidazole-type ancillary ligand and tetraphenylborate-type negative counter-ions with large steric hindrance and well-dispersed charges. Read More

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Cooperative Magnetism in Crystalline N-Aryl-Substituted Verdazyl Radicals: First-Principles Predictions and Experimental Results.

Chemistry 2017 May 18;23(25):6069-6082. Epub 2017 Apr 18.

Organisch-Chemisches Institut, Westfälische Wilhelms-Universität Münster, Corrensstraße 40, 48149, Münster, Germany.

We report on a series of eight diaryl-6-oxo-verdazyl radicals containing a tert-butyl group at the C(3) position with regard to their crystal structure and magnetic properties by means of magnetic susceptibility measurements in combination with quantum chemical calculations using a first-principles bottom-up approach. The latter method allows for a qualitative prediction and detailed analysis of the correlation between the solid-state architecture and magnetic properties. Although the perturbation in the molecular structure by varying the substituent on the N-aryl ring may appear small, the effects upon the structural parameters controlling intermolecular magnetic coupling interactions are strong, resulting in a wide spectrum of cooperative magnetic behavior. Read More

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Nile Red and Nile Blue: Applications and Syntheses of Structural Analogues.

Chemistry 2016 Sep 13;22(39):13764-13782. Epub 2016 Jul 13.

Department of Chemistry, Georgia State University, Atlanta, GA, 30302, USA.

Nile red and Nile blue are highly fluorescent and photostable organic dyes from the benzo[a]phenoxazine family. They have been used as histological stains for imaging lysosomes and lipids in vitro. The dyes' high quantum yields and solvent-dependent optical properties make them ideal scaffolds for the development of pH probes and local polarity indicators. Read More

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September 2016

Advances on the Determination of the Astatine Pourbaix Diagram: Predomination of AtO(OH)2 (-) over At(-) in Basic Conditions.

Chemistry 2016 Feb 15;22(9):2964-71. Epub 2016 Jan 15.

SUBATECH, UMR CNRS 6457, IN2P3/EMN Nantes/Université de Nantes, 4 rue Alfred Kastler, BP 20722, 44307, Nantes Cedex 3, France.

It is generally assumed that astatide (At(-) ) is the predominant astatine species in basic aqueous media. This assumption is questioned in non-complexing and non-reductive aqueous solutions by means of high-pressure anion-exchange chromatography. Contrary to what is usually believed, astatide is found to be a minor species at pH=11. Read More

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February 2016

Quantum Mechanics/Molecular Mechanics Modeling of Enzymatic Processes: Caveats and Breakthroughs.

Chemistry 2016 Feb 23;22(8):2562-81. Epub 2015 Dec 23.

Manchester Institute of Biotechnology and, School of Chemical Engineering and Analytical Science, The University of Manchester, 131 Princess Street, Manchester, M1 7DN, UK.

Nature has developed large groups of enzymatic catalysts with the aim to transfer substrates into useful products, which enables biosystems to perform all their natural functions. As such, all biochemical processes in our body (we drink, we eat, we breath, we sleep, etc.) are governed by enzymes. Read More

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February 2016

Electrophilic amination: the case of nitrenoids.

Chemistry 2015 Mar 15;21(14):5278-300. Epub 2015 Jan 15.

The Mallat Family Laboratory of Organic Chemistry, Schulich Faculty of Chemistry, and The Lise Meitner-Minerva Center for Computational Quantum Chemistry, Technion-Israel Institute of Technology, 32000 Haifa (Israel), Fax: (+972) 4-829-3709.

Among the numerous approaches and reagents employed for electrophilic amination, nitrenoids have long stayed out of the limelight. Here, we systematically review the discovery, structural features and chemical reactivity of these promising reagents. We highlight advances in applying the chemistry of nitrenoids as well as outline current limitations and future directions. Read More

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Evaluating cis-2,6-dimethylpiperidide (cis-DMP) as a base component in lithium-mediated zincation chemistry.

Chemistry 2013 Sep 19;19(40):13492-503. Epub 2013 Aug 19.

WestCHEM, Department of Pure and Applied Chemistry, University of Strathclyde, Glasgow, G1 1XL (UK).

Most recent advances in metallation chemistry have centred on the bulky secondary amide 2,2,6,6-tetramethylpiperidide (TMP) within mixed metal, often ate, compositions. However, the precursor amine TMP(H) is rather expensive so a cheaper substitute would be welcome. Thus this study was aimed towards developing cheaper non-TMP based mixed-metal bases and, as cis-2,6-dimethylpiperidide (cis-DMP) was chosen as the alternative amide, developing cis-DMP zincate chemistry which has received meagre attention compared to that of its methyl-rich counterpart TMP. Read More

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September 2013

Quantum-sized gold nanoclusters: bridging the gap between organometallics and nanocrystals.

Chemistry 2011 Jun 17;17(24):6584-93. Epub 2011 May 17.

Department of Chemistry, Carnegie Mellon University, Pittsburgh, PA 15213, USA.

This Concept article provides an elementary discussion of a special class of large-sized gold compounds, so-called Au nanoclusters, which lies in between traditional organogold compounds (e.g., few-atom complexes, <1 nm) and face-centered cubic (fcc) crystalline Au nanoparticles (typically >2 nm). Read More

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